4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide

C16H19N5O4 — CID 4826248

IUPAC4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
SMILESCc1nn(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-10-15(21(24)25)11(2)20(18-10)9-14(22)17-13-7-5-12(6-8-13)16(23)19(3)4/h5-8H,9H2,1-4H3,(H,17,22)
InChIKeyKOHHZUBOMYYVME-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.75
Rot. Bonds5

About 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide

4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 4826248) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
PubChem CID4826248
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
SMILESCc1nn(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-10-15(21(24)25)11(2)20(18-10)9-14(22)17-13-7-5-12(6-8-13)16(23)19(3)4/h5-8H,9H2,1-4H3,(H,17,22)
InChIKeyKOHHZUBOMYYVME-UHFFFAOYSA-N
XLogP1.75
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 51332852
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19515729
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide (CID 4826248) is 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide is Cc1nn(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is KOHHZUBOMYYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-10-15(21(24)25)11(2)20(18-10)9-14(22)17-13-7-5-12(6-8-13)16(23)19(3)4/h5-8H,9H2,1-4H3,(H,17,22).
What are the key properties of 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 345.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 4826248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).